Role Of Halogen Atoms Research Articles

Role of halogen atoms in the mechanical properties of para-substituted benzaldehyde oximes

The mechanical properties of 4-halogen-substituted benzaldehyde oxime crystals depend upon the halogen atom providing different strengths of intermolecular interactions.

Vismodegib anticancer drug: Analyzing electronic and structural features and examining biological activities

Vismodegib (Vis) is an anticancer drug, in which its electronic and structural features were examined in this work. To this aim, the chlorine atoms of original Vis model were substituted by other fluorine, bromine, and iodine halogen atoms yielding F-Vis, Br-Vis, and I-Vis in addition to the original Cl-Vis model. The models were optimized by performing quantum chemical calculations and their interactions with the smoothened (SMO) target were examined by performing molecular docking simulations. The results indicated that the stabilized structures of halogenated Vis models were achievable and their features indicated the dominant role of halogen atoms for their participation in interactions with other substances. Based on the obtained results, Br-Vis model was seen suitable for participating in interaction with the SMO target even better than the original Vis model. The hypothesis of this work was affirmed by employing the in silico approach for analyzing the features of singular ligands and for evaluating their biological functions.

Organic homomolecular crystals with the shortest period of about 4 Å: the role of halogen atoms according to the CSD statistics

Organic homomolecular crystals with the shortest period of about 4 Å: the role of halogen atoms according to the CSD statistics

Role of Halogen Atoms on High-Efficiency Mn2+ Emission in Two-Dimensional Hybrid Perovskites.

Doped halide pervoskites as highly efficient light emitters have recently fascinated the research community, while the influence of halogen atoms X (X = Cl, Br, I) on the hybrid energy levels and photoluminescence properties remains a challenge. Here, the role of X compositions in the two-dimensional hybrid perovskite BA2PbX4 (BA = C4H9NH3) on the doped Mn2+ emission is identified, wherein Mn2+ reveals a strong luminescence dependence on the nature of the halogen, and optimum Mn2+ emission with a record quantum yield of 60.1% has been achieved in BA2PbBr4. Density functional theory calculations show that BA2PbBr4 holds low Br vacancy concentration and unique coupled states of the Mn-3d level and Pb-6p level at the conduction band minimum, leading to efficient energy transfer from the host to Mn2+. Our work sheds new light on the methods to realize strong exciton-dopant exchange coupling for achieving high-efficiency dopant luminescence.

Role of halogen atoms in the formation of one-dimensional Cu(I) coordination polymers based on 2-amino-5-halopyrimidine

The reactions of CuCl and CuBr with 2-amino-5-chloropyrimidine (L-Cl), 2-amino-5-bromopyrimidine (L-Br) and 2-amino-5-iodopyrimidine (L-I) in aqueous solutions of HCl and HBr afforded [CuCl2(HL-I) · H2O]n, 1, [CuBr2(HL-I) · H2O]n, 2, [CuCl2(HL-Br) · H2O]n, 3, [CuBr2(HL-Br) · H2O]n, 4, and [CuCl2(HL-Cl) · H2O)n, 5. Complexes 1–5 show 1D zigzag chains due to the zigzag arrangements of the bridging halide atoms. While the iodo atoms of the pyrimidyl rings in 1 and 2 are trans to the bridging halide anions and the Cu(I) ions are in a linear array, the chloro and bromo atoms of the pyrimidyl rings in 3–5 are cis to the bridging halide anions and the Cu(I) ions are in a zigzag fashion. The structural difference can most probably be ascribed to the identity of the halogen atoms. While the chloro and bromo atoms play the same role in the crystal structures, the iodo atom is distinct. X-ray crystallographic study and Hirshfeld surface analysis are invoked to investigate the structural differences.

Positive halogen compounds. XVI. Comparison of alkoxy radicals from different sources and the role of halogen atoms in hypohalite reactions

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTPositive halogen compounds. XVI. Comparison of alkoxy radicals from different sources and the role of halogen atoms in hypohalite reactionsCheves Walling and James A. McGuinnessCite this: J. Am. Chem. Soc. 1969, 91, 8, 2053–2058Publication Date (Print):April 1, 1969Publication History Published online1 May 2002Published inissue 1 April 1969https://doi.org/10.1021/ja01036a032RIGHTS & PERMISSIONSArticle Views295Altmetric-Citations52LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (648 KB) Get e-Alerts Get e-Alerts